My father, Konrad Singer, who has died aged 95, pioneered the use of computer simulations in physical chemistry. His main research was in statistical mechanics, using computers to predict the properties of fluids. In the technologically primitive 1960s – when programs were punched on rolls of paper tape – he was the first UK scientist to set up a research group devoted to computer simulation, using the (later very widely exploited) Monte Carlo method. He made seminal contributions to the field through the 60s and 70s, and and continued to foster international collaborations after his retirement in 1983.
Konrad's standards of intellectual rigour and personal self-discipline could seem intimidatingly high. Yet he was intensely modest about his achievements, and a host of younger scientists bear witness to his patience and intellectual generosity.
Born to Austrian-Jewish parents, he was brought up in Vienna, where he discovered his twin loves of music and science. He had embarked on a chemistry degree when the Anschluss came in 1938. It was his great fortune – of which he remained always conscious – not just to find shelter in the UK, but to also be allowed to continue his studies there, taking his PhD at Glasgow University in 1941.
After wartime work as an industrial chemist, he joined Royal Holloway, University of London, in 1947. There, he met a talented student, Jean Longstaff, with whom he shared enthusiasms within and beyond science. She became his research colleague and life partner.
Konrad retained his affection both for German culture and for Vienna, where he returned frequently for pleasure as well as academic collaboration. A fervent rationalist (and long-term Labour party member), in retirement he attempted a work of ethics based on uncontrovertible rational principles. He impressed others not just with his devotion to calm, unbiased rational inquiry, but also with his love of the arts – painting, literature and above all music. He was a pianist of great ability and sensitivity, and passed on to a new generation that tradition that combines seriousness and love of music with simple joy in playing together. His philosophical outlook and kindness affected many people.
Jean died in 1990. Konrad is survived by two sons, Michael and me, and four grandsons.